Back to Search
Molecule
Dota (Chelator)
CAS: 60239-18-1 · C16H28N4O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 60239-18-1
- Molecular Formula
- C16H28N4O8
- Molecular Mass
- 404.42 g/mol
Identifiers
CAS Registry Number
60239-18-1
SMILES
O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChI Key
WDLRUFUQRNWCPK-UHFFFAOYSA-N
InChI
InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
Names and Synonyms
- Dota (Chelator) Synonym
- 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid Synonym
- 1,4,7,10-Tetraazacyclododecane-N,N′,N′′,N′′′-tetraacetic acid Synonym
- DOTA Synonym
- NSC 681107 Synonym
- Tetraxetan Synonym
- 1,4,7,10-Tetra(carboxymethyl)-1,4,7,10-tetraazacyclododecane Synonym
- 1,4,7,10-Tetraazacyclodecane-1,4,7,10-tetraacetic acid Synonym
- 2-[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.42 g/mol | CAS Common Chemistry |
| 404.42000000000024 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/DOTA_(chelator) | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=WDLRUFUQRNWCPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | DOTA | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 162.15999999999997 Ų | RDKit |
| 162.16 Ų | RDKit | |
| 161.24 Ų | chempirical lib | |
| LogP | -2.4535999999999927 | RDKit |
| -2.4536 | RDKit | |
| Molar Refractivity | 96.30320000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 404.19071385599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 404.42 g/mol. Edit any field — others recompute live.
